First-Principle Study of AlCoCrFeNi High-Entropy Alloys

AlCoCrFeNi high-entropy alloys (HEAs) are promising materials due to their exceptional mechanical properties and thermal stability. This study employs first-principles calculations based on density functional theory (DFT) to investigate the phase stability and electronic properties of AlCoCrFeNi HEA. The atomic size difference (δ) was determined to be 5.44%, while the mixing enthalpy (ΔHmix) was found to be −14.24 kJ/mol, and the valence electron concentration (VEC) was measured at 7.2, indicating a dual-phase structure consisting of the BCC and B2 phases. The formation energies indicated that the BCC phase exhibits the highest stability under typical conditions. The elastic properties were assessed, revealing Young’s modulus of 250 GPa, a shear modulus of 100 GPa, and a bulk modulus of 169 GPa, which suggest high stiffness. The alloy demonstrated a Poisson’s ratio of 0.25 and a G/B ratio of 0.59, indicating relatively brittle behavior. Microhardness simulations predicted a value of 604 HV0.2, which closely aligns with experimental measurements of 602 HV0.2 at 1300 W laser power, 532 HV0.2 at 1450 W, and 544 HV0.2 at 1600 W. The electronic structure analysis revealed metallic behavior, with the d-orbitals of Co, Fe, and Ni contributing significantly to the electronic states near the Fermi level. These findings offer valuable insights into the phase behavior and mechanical properties of AlCoCrFeNi HEA, which are crucial for the design of high-performance materials suitable for extreme engineering applications.